SYSTEMATIC PREPARATION OF NEW CONTRACTED GAUSSIAN-TYPE ORBITAL SET .1. TRANSITION-METAL ATOMS FROM SC TO ZN

The method proposed by Tavouktsoglou and Huzinaga for determining contracted Gaussian type orbital basis sets is improved and is applied to the transition metal atoms from Sc through Zn. Two basis sets are generated. They both give satisfactory valence shell orbital energies, although they are minimal type basis sets. One of the two gives valence shell orbital energies which are quite close to those of DZ. © 1979 American Institute of Physics.